ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate

C14H21N3O2S — CID 80568379

IUPACethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC2CCN3CCCCC23)n1
InChIInChI=1S/C14H21N3O2S/c1-2-19-13(18)11-9-20-14(16-11)15-10-6-8-17-7-4-3-5-12(10)17/h9-10,12H,2-8H2,1H3,(H,15,16)
InChIKeyKICOVFZUFSXISU-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate (PubChem CID 80568379) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate
PubChem CID80568379
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC2CCN3CCCCC23)n1
InChIInChI=1S/C14H21N3O2S/c1-2-19-13(18)11-9-20-14(16-11)15-10-6-8-17-7-4-3-5-12(10)17/h9-10,12H,2-8H2,1H3,(H,15,16)
InChIKeyKICOVFZUFSXISU-UHFFFAOYSA-N
XLogP2.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate (CID 80568379) is ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC2CCN3CCCCC23)n1.
What is the InChIKey of ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is KICOVFZUFSXISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-19-13(18)11-9-20-14(16-11)15-10-6-8-17-7-4-3-5-12(10)17/h9-10,12H,2-8H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80568379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).